QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abc123def on November 22, 2015, 14:12

Title: Electron density does not show any spin up/down option
Post by: abc123def on November 22, 2015, 14:12

I was trying to replicate the example

http://quantumwise.com/publications/tutorials/item/501-semicore-pseudopotential-for-vanadium

Where I realized that even after introducing two electron density blocks as instructed in point 8, when I double click on them, there seems to be no option to select spin up/down. I have attached a screenshot of this.

Please help me to understand what wrong I have done here.

Thank you.

Title: Re: Electron density does not show any spin up/down option
Post by: Anders Blom on November 22, 2015, 20:58

No need to select spin anymore, the keyword is deprecated. You will choose the spin in the post-processing instead now. We'll update the tutorial for the 2015 version.

Title: Re: Electron density does not show any spin up/down option
Post by: abc123def on November 22, 2015, 21:04

Thank you for the reply. I am planning to use similar method for FeMnC alloy. Can you please provide me with a little more detail as to how to calculate total and individual(each atomic position) magnetic moments ?

Title: Re: Electron density does not show any spin up/down option
Post by: Jess Wellendorff on November 23, 2015, 10:01

You could consider using the Mulliken Population analysis object for this. It is available in the "Analysis" list in the VNL Scripter.

Title: Re: Electron density does not show any spin up/down option
Post by: abc123def on November 23, 2015, 10:55

Thank you.